10948757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 26 26 26 27 27 27 11 13 10 35 13 20 26 22 27 24 42 25 43 9 10 11 28 12 13 29 14 30 31 32 15 33 34 16 17 18 19 20 36 21 37 22 38 23 39 24 24 40 25 25 41 44 45 46 47 48 49 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 8 9 10 11 28 1 1 9 8 12 13 29 1 1 10 2 8 14 30 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 0.6057 0.2871 -1.1698 3.5326 -2.9832 5.9354 -5.1809 0.2237 -1.0403 1.0433 0.9657 -2.178 -0.5746 2.3526 -2.9776 2.3362 3.5402 -2.6067 -4.0719 3.5438 4.7477 -3.347 -4.8122 4.7496 -4.4498 3.5863 -2.0579 -0.0008 -1.3609 1.2385 0.6329 2.0537 -2.8572 -1.8112 0.8822 1.403 3.552 -1.7593 -4.361 5.6836 -5.6697 5.7514 -4.8167 2.6979 4.4904 3.6076 -2.456 -1.8944 -1.1 3.512 0.4407 4.5592 -2.7472 -3.0392 -1.5079 -2.6092 1.316 2.133 1.1627 2.1573 1.7675 3.5386 0.4442 0.5963 -0.8303 1.0761 -0.6909 0.8243 -1.493 0.4133 -1.7748 -0.2596 -0.8712 -1.5591 -2.8491 -3.7096 0.3267 2.0891 2.1502 1.9374 2.0649 2.622 1.5545 0.1997 -1.3309 2.0761 -0.8674 1.8323 0.9033 -0.0849 -2.3994 -3.4302 -2.3932 -2.3717 -3.9092 -3.7928 -4.7159 -3.1796 1.0216 -1.9629 0.021 0.54 0.7216 -0.1061 -0.9252 0.2941 0.0482 -0.9903 1.3136 0.9913 0.3321 -0.7518 0.481 -0.2111 -1.0792 0.8406 -0.3401 0.0085 -0.8594 0.3686 -0.8123 -0.3156 -0.4579 1.9617 -0.132 0.6991 -0.9989 -1.4274 2.3345 1.2938 1.1184 2.0041 -2.6932 0.0314 -1.5025 1.4968 -0.6238 -1.1138 -1.4564 0.2368 -0.5516 2.4102 2.3521 2.2285 -1.1481 0.2632 -0.147 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A7109500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.9799 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18266725897957868269 10622 236 17898557692649339610 11056379 131 18125455124365668660 11513181 2 17983859986385982926 11552529 35 18194682562625566264 12553582 1 18341349850032484403 12633257 1 18130519543510546553 12788726 201 18267020557333631946 12969540 37 17977385263120237725 13004483 165 18335697187607976417 13631057 29 18411422787428711292 14251757 5 18335701607234669699 14394314 77 18411422787096870025 14787075 74 18339652238940564116 14790565 3 17908432355466341825 14866123 147 18270405967391349017 14931854 50 18334011709424186559 15250474 111 18191022309854697898 15352361 1 18413110588731464055 20511986 3 18260537922981701806 20775438 99 17049324933714899535 20775530 9 18336264634629728323 21033648 29 16056879091915521163 22113638 7 18271521009083011575 23559900 14 18196365043207501409 255183 313 17982470200010678713 3004659 81 18186799171301456262 3027735 51 17979066090450798773 339767 52 18334850606794484410 392239 28 18412826915369970856 4280585 95 18410284835342859752 46194498 28 17242733336659689277 463206 1 18335429022677257931 6669772 16 17335069335139757924 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.56 10.74 4.77 1.28 3.2 1.22 0.11 -9.07 -1.95 -1.9 1.46 0.53 -0.11 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1109.172 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 164 166 129 105 73 86 147 122 127 101 54 152 33 156 97 72 92 42 17 165 22 138 141 59 89 118 117 23 30 61 16 136 57 66 79 125 155 128 24 29 112 126 119 85 100 55 163 131 15 158 74 114 36 154 137 43 150 21 5 87 123 58 95 90 133 62 113 31 56 146 35 153 88 63 169 98 143 27 28 121 6 111 76 102 139 19 99 149 53 12 124 159 160 25 93 168 80 26 7 107 38 9 134 157 161 44 8 91 50 51 20 109 2 142 170 46 32 106 49 104 10 103 52 40 41 4 135 108 116 96 167 75 162 14 70 78 82 45 148 65 94 81 115 67 83 48 69 77 120 110 64 47 145 3 39 34 132 13 37 60 151 130 68 11 140 84 144 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.43 10 0.42 11 0.28 12 0.14 13 0.66 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.08 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.08 26 0.28 27 0.28 3 -0.57 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.45 43 0.45 5 -0.36 6 -0.53 7 -0.53 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 8 9 11 13 rings 6 14 16 17 20 21 24 rings 6 15 18 19 22 23 25 rings 27 3 3 0 0 0 0 0 1 16